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Compound Detail

CHEMBL66568

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CN(C)c1ccc(-c2nc3ncnc(N)c3cc2-c2ccc(C(C)(C)C)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL66568
Phase Preclinical
Structure Type MOL
InChI Key LZNSOVAHFMAUKZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
5.30
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.51
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N5
MW 397.53
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.77

Activity Summary

IC50 1 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL2384
 IC50 7.2 7.2 62.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 62.5 nM 7.2 In vitro inhibition of Adenosine kinase (AK) 11405650

Literature References

PubMed DOI Target Context # Activities
11405650 10.1021/jm000314x Adenosine kinase 2

Data from ChEMBL 36 via Core Engine